N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide

C23H22FN5OS — CID 42536661

IUPACN-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C23H22FN5OS/c1-4-29-20-10-9-18(27-22(30)16-5-7-17(24)8-6-16)12-19(20)28-21(29)13-31-23-25-14(2)11-15(3)26-23/h5-12H,4,13H2,1-3H3,(H,27,30)
InChIKeyVVBJASVWLCPPCU-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.15
Rot. Bonds6

About N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide

N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide (PubChem CID 42536661) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide
PubChem CID42536661
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC NameN-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C23H22FN5OS/c1-4-29-20-10-9-18(27-22(30)16-5-7-17(24)8-6-16)12-19(20)28-21(29)13-31-23-25-14(2)11-15(3)26-23/h5-12H,4,13H2,1-3H3,(H,27,30)
InChIKeyVVBJASVWLCPPCU-UHFFFAOYSA-N
XLogP5.15
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
N-(1,2-diethylbenzimidazol-5-yl)-1-methylindole-6-carboxamide
CID 131947501
4-fluoro-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]benzamide
CID 50745138
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2100918
4-fluoro-N-[1-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzamide
CID 4886121
4-fluoro-N-[2-(piperidin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]benzamide
CID 53207572
4-tert-butyl-N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236238
N-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-4-fluorobenzamide
CID 90719945
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1140148
2-cyclopropyl-N-(1,2-diethylbenzimidazol-5-yl)pyrimidine-5-carboxamide
CID 131921782
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide (CID 42536661) is N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide is CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21.
What is the InChIKey of N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide?
The InChIKey is VVBJASVWLCPPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c1-4-29-20-10-9-18(27-22(30)16-5-7-17(24)8-6-16)12-19(20)28-21(29)13-31-23-25-14(2)11-15(3)26-23/h5-12H,4,13H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide?
N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide has a molecular weight of 435.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 42536661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).